A1CXZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | C4 | sing | 1.53Å | 1.55Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C5 | O1 | sing | 1.43Å | 1.41Å | |
| C4 | N1 | sing | 1.46Å | 1.46Å | |
| N4 | C14 | trip | 1.14Å | 1.15Å | |
| N1 | C6 | sing | 1.38Å | 1.40Å | |
| C14 | C13 | sing | 1.43Å | 1.40Å | |
| C6 | C9 | doub | 1.41Å | 1.41Å | Aromatic |
| C6 | N2 | sing | 1.33Å | 1.36Å | Aromatic |
| C10 | C9 | sing | 1.46Å | 1.43Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.37Å | Aromatic |
| C9 | C8 | sing | 1.41Å | 1.41Å | Aromatic |
| N2 | C7 | doub | 1.32Å | 1.33Å | Aromatic |
| C13 | S1 | sing | 1.76Å | 1.73Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| S1 | C15 | sing | 1.76Å | 1.74Å | Aromatic |
| C11 | C12 | sing | 1.47Å | 1.45Å | |
| C11 | N5 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C16 | sing | 1.39Å | 1.43Å | Aromatic |
| C7 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C8 | N5 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| C16 | C15 | doub | 1.33Å | 1.37Å | Aromatic |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.08Å | 1.08Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| N5 | H17 | sing | 0.97Å | 1.00Å | |
| O1 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 109.1° | 109.5° |
| C1 | C2 | C4 | 112.6° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C1 | C2 | H4 | 107.5° | 109.4° |
| C3 | C2 | C4 | 112.6° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C3 | C2 | H4 | 107.5° | 109.4° |
| C2 | C4 | C5 | 113.4° | 109.4° |
| C2 | C4 | N1 | 112.2° | 109.5° |
| C4 | C2 | H4 | 107.3° | 109.5° |
| C2 | C4 | H8 | 107.1° | 109.5° |
| C4 | C5 | O1 | 110.9° | 109.4° |
| C5 | C4 | N1 | 108.5° | 109.5° |
| C5 | C4 | H8 | 107.2° | 109.4° |
| C4 | C5 | H9 | 109.1° | 109.5° |
| C4 | C5 | H10 | 109.1° | 109.5° |
| O1 | C5 | H9 | 109.1° | 109.4° |
| O1 | C5 | H10 | 109.1° | 109.4° |
| C5 | O1 | H11 | 109.5° | 114.0° |
| C4 | N1 | C6 | 123.9° | 119.9° |
| N1 | C4 | H8 | 108.1° | 109.5° |
| C4 | N1 | H12 | 105.8° | 120.0° |
| N4 | C14 | C13 | 179.2° | 180.0° |
| N1 | C6 | C9 | 120.6° | 120.8° |
| N1 | C6 | N2 | 120.7° | 120.9° |
| C6 | N1 | H12 | 105.8° | 120.0° |
| C14 | C13 | S1 | 119.3° | 125.4° |
| C14 | C13 | C12 | 126.4° | 125.4° |
| C9 | C6 | N2 | 118.7° | 118.3° |
| C6 | C9 | C10 | 136.7° | 134.9° |
| C6 | C9 | C8 | 115.7° | 118.6° |
| C6 | N2 | C7 | 118.7° | 121.1° |
| C9 | C10 | C11 | 106.8° | 106.8° |
| C10 | C9 | C8 | 107.6° | 106.5° |
| C9 | C10 | H14 | 126.6° | 126.7° |
| C10 | C11 | C12 | 129.9° | 125.3° |
| C10 | C11 | N5 | 109.1° | 109.4° |
| C11 | C10 | H14 | 126.6° | 126.6° |
| C9 | C8 | N5 | 106.9° | 107.4° |
| C9 | C8 | N3 | 125.9° | 118.5° |
| N2 | C7 | N3 | 129.0° | 122.7° |
| N2 | C7 | H13 | 115.5° | 118.6° |
| S1 | C13 | C12 | 114.3° | 109.2° |
| C13 | S1 | C15 | 90.1° | 91.3° |
| C13 | C12 | C11 | 126.7° | 123.1° |
| C13 | C12 | C16 | 110.0° | 113.9° |
| S1 | C15 | C16 | 111.6° | 110.5° |
| S1 | C15 | H15 | 124.2° | 124.8° |
| C12 | C11 | N5 | 120.9° | 125.4° |
| C11 | C12 | C16 | 123.2° | 123.1° |
| C11 | N5 | C8 | 109.5° | 109.9° |
| C11 | N5 | H17 | 125.2° | 125.0° |
| C12 | C16 | C15 | 114.0° | 115.2° |
| C12 | C16 | H16 | 123.0° | 122.4° |
| C7 | N3 | C8 | 112.0° | 120.8° |
| N3 | C7 | H13 | 115.5° | 118.6° |
| N5 | C8 | N3 | 127.2° | 134.0° |
| C8 | N5 | H17 | 125.3° | 125.0° |
| C16 | C15 | H15 | 124.2° | 124.8° |
| C15 | C16 | H16 | 123.0° | 122.4° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H7 | C3 | H5 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.4° |
| H3 | C1 | H1 | 109.4° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.6° |
| H9 | C5 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C4 | 125.8° | 120.1° |
| C1 | C2 | C3 | H4 | 116.2° | 119.9° |
| C1 | C2 | C4 | H4 | 118.1° | 120.0° |
| C1 | C2 | C4 | C5 | 51.6° | 59.9° |
| C1 | C2 | C4 | N1 | 175.0° | 180.0° |
| C1 | C2 | C3 | H6 | 180.0° | 60.0° |
| C1 | C2 | C3 | H7 | 60.0° | 180.0° |
| C1 | C2 | C3 | H5 | 60.0° | 60.0° |
| C2 | C1 | H3 | H2 | 120.0° | 119.9° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C1 | C2 | C4 | H8 | 66.5° | 60.0° |
| C3 | C2 | C4 | H4 | 118.1° | 120.0° |
| C3 | C2 | C4 | C5 | 175.4° | 180.0° |
| C3 | C2 | C4 | N1 | 61.2° | 60.0° |
| C2 | C3 | H6 | H7 | 120.0° | 120.0° |
| C2 | C3 | H6 | H5 | 120.0° | 120.0° |
| C2 | C3 | H7 | H5 | 120.0° | 120.0° |
| C3 | C2 | C1 | H3 | 180.0° | 60.1° |
| C3 | C2 | C1 | H2 | 60.0° | 180.0° |
| C3 | C2 | C1 | H1 | 60.0° | 59.9° |
| C3 | C2 | C4 | H8 | 57.4° | 60.0° |
| C2 | C4 | C5 | N1 | 125.4° | 120.0° |
| C2 | C4 | C5 | H8 | 118.0° | 120.0° |
| C2 | C4 | C5 | O1 | 170.1° | 55.0° |
| C2 | C4 | N1 | H8 | 117.9° | 120.1° |
| C2 | C4 | N1 | C6 | 139.4° | 85.0° |
| C4 | C2 | C3 | H6 | 54.2° | 179.9° |
| C4 | C2 | C3 | H7 | 65.8° | 60.0° |
| C4 | C2 | C3 | H5 | 174.2° | 60.0° |
| C4 | C2 | C1 | H3 | 54.2° | 60.0° |
| C4 | C2 | C1 | H2 | 174.3° | 60.0° |
| C4 | C2 | C1 | H1 | 65.8° | 179.9° |
| C2 | C4 | C5 | H9 | 49.9° | 64.9° |
| C2 | C4 | C5 | H10 | 69.7° | 175.0° |
| C2 | C4 | N1 | H12 | 17.4° | 95.0° |
| C4 | C5 | O1 | H9 | 120.2° | 120.0° |
| C4 | C5 | O1 | H10 | 120.2° | 119.9° |
| C5 | C4 | N1 | H8 | 116.0° | 120.0° |
| C5 | C4 | N1 | C6 | 94.5° | 155.0° |
| C5 | C4 | C2 | H4 | 66.5° | 60.1° |
| C4 | C5 | H9 | H10 | 119.4° | 120.0° |
| C5 | C4 | N1 | H12 | 143.5° | 25.0° |
| C4 | C5 | O1 | H11 | 180.0° | 180.0° |
| O1 | C5 | C4 | N1 | 44.6° | 65.0° |
| O1 | C5 | C4 | H8 | 72.0° | 175.0° |
| O1 | C5 | H9 | H10 | 119.3° | 120.0° |
| C4 | N1 | C6 | H12 | 122.0° | 180.0° |
| C4 | N1 | C6 | C9 | 157.3° | 180.0° |
| C4 | N1 | C6 | N2 | 22.3° | 0.0° |
| N1 | C4 | C2 | H4 | 56.9° | 59.9° |
| N1 | C4 | C5 | H9 | 75.6° | 175.0° |
| N1 | C4 | C5 | H10 | 164.9° | 55.0° |
| N4 | C14 | C13 | S1 | 161.8° | 10.1° |
| N4 | C14 | C13 | C12 | 19.9° | 169.9° |
| N1 | C6 | C9 | N2 | 179.6° | 180.0° |
| N1 | C6 | C9 | C10 | 0.9° | 0.0° |
| N1 | C6 | C9 | C8 | 180.0° | 180.0° |
| N1 | C6 | N2 | C7 | 179.8° | 179.9° |
| C6 | N1 | C4 | H8 | 21.5° | 35.0° |
| C14 | C13 | S1 | C12 | 178.5° | 179.9° |
| C14 | C13 | S1 | C15 | 179.2° | 179.9° |
| C14 | C13 | C12 | C11 | 4.1° | 0.2° |
| C14 | C13 | C12 | C16 | 179.5° | 179.9° |
| C6 | C9 | C10 | C8 | 179.1° | 179.9° |
| C6 | C9 | C10 | C11 | 179.6° | 180.0° |
| C9 | C6 | N2 | C7 | 0.2° | 0.1° |
| C6 | C9 | C8 | N5 | 179.5° | 180.0° |
| C6 | C9 | C8 | N3 | 0.1° | 0.0° |
| C6 | C9 | C10 | H14 | 0.3° | 0.0° |
| C9 | C6 | N1 | H12 | 80.7° | 0.0° |
| N2 | C6 | C9 | C10 | 178.7° | 180.0° |
| N2 | C6 | C9 | C8 | 0.3° | 0.1° |
| C6 | N2 | C7 | N3 | 0.2° | 0.1° |
| C6 | N2 | C7 | H13 | 179.8° | 180.0° |
| N2 | C6 | N1 | H12 | 99.7° | 180.0° |
| C9 | C10 | C11 | H14 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 178.1° | 180.0° |
| C9 | C10 | C11 | N5 | 1.9° | 0.0° |
| C10 | C9 | C8 | N5 | 0.2° | 0.0° |
| C10 | C9 | C8 | N3 | 179.2° | 180.0° |
| C11 | C10 | C9 | C8 | 1.3° | 0.0° |
| C10 | C11 | C12 | C13 | 16.0° | 140.3° |
| C10 | C11 | C12 | N5 | 175.8° | 180.0° |
| C10 | C11 | C12 | C16 | 159.9° | 40.1° |
| C10 | C11 | N5 | C8 | 1.8° | 0.0° |
| C10 | C11 | N5 | H17 | 178.2° | 180.0° |
| C9 | C8 | N5 | C11 | 1.0° | 0.0° |
| C9 | C8 | N3 | C7 | 0.2° | 0.0° |
| C9 | C8 | N5 | N3 | 179.3° | 180.0° |
| C8 | C9 | C10 | H14 | 178.7° | 180.0° |
| C9 | C8 | N5 | H17 | 179.0° | 180.0° |
| N2 | C7 | N3 | H13 | 180.0° | 179.9° |
| N2 | C7 | N3 | C8 | 0.4° | 0.0° |
| S1 | C13 | C12 | C11 | 177.5° | 179.7° |
| S1 | C13 | C12 | C16 | 1.1° | 0.0° |
| C13 | S1 | C15 | C16 | 0.0° | 0.3° |
| C13 | S1 | C15 | H15 | 180.0° | 179.9° |
| C12 | C13 | S1 | C15 | 0.7° | 0.2° |
| C13 | C12 | C11 | C16 | 176.0° | 179.7° |
| C13 | C12 | C11 | N5 | 168.2° | 39.8° |
| C13 | C12 | C16 | C15 | 1.1° | 0.3° |
| C13 | C12 | C16 | H16 | 178.9° | 179.7° |
| S1 | C15 | C16 | C12 | 0.7° | 0.4° |
| S1 | C15 | C16 | H15 | 180.0° | 179.6° |
| S1 | C15 | C16 | H16 | 179.4° | 179.6° |
| C12 | C11 | N5 | C8 | 178.4° | 180.0° |
| C11 | C12 | C16 | C15 | 177.7° | 180.0° |
| C12 | C11 | C10 | H14 | 1.9° | 0.0° |
| C11 | C12 | C16 | H16 | 2.3° | 0.0° |
| C12 | C11 | N5 | H17 | 1.6° | 0.0° |
| N5 | C11 | C12 | C16 | 15.9° | 139.9° |
| C11 | N5 | C8 | H17 | 180.0° | 180.0° |
| C11 | N5 | C8 | N3 | 179.7° | 180.0° |
| N5 | C11 | C10 | H14 | 178.1° | 180.0° |
| C12 | C16 | C15 | H16 | 180.0° | 180.0° |
| C12 | C16 | C15 | H15 | 179.3° | 180.0° |
| C7 | N3 | C8 | N5 | 179.0° | 180.0° |
| C8 | N3 | C7 | H13 | 179.6° | 179.9° |
| N3 | C8 | N5 | H17 | 0.3° | 0.0° |
| H6 | C3 | H7 | H5 | 120.0° | 120.0° |
| H6 | C3 | C2 | H4 | 63.8° | 60.0° |
| H7 | C3 | C2 | H4 | 176.2° | 60.0° |
| H5 | C3 | C2 | H4 | 56.2° | 180.0° |
| H3 | C1 | H2 | H1 | 120.0° | 120.0° |
| H3 | C1 | C2 | H4 | 63.8° | 180.0° |
| H2 | C1 | C2 | H4 | 56.3° | 60.1° |
| H1 | C1 | C2 | H4 | 176.2° | 60.0° |
| H15 | C15 | C16 | H16 | 0.6° | 0.0° |
| H4 | C2 | C4 | H8 | 175.5° | 180.0° |
| H8 | C4 | C5 | H9 | 167.8° | 55.0° |
| H8 | C4 | C5 | H10 | 48.2° | 65.0° |
| H8 | C4 | N1 | H12 | 100.5° | 145.0° |
| H9 | C5 | O1 | H11 | 59.8° | 60.0° |
| H10 | C5 | O1 | H11 | 59.8° | 60.0° |
